Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations

Michael F. Russo, Dmitry Bedrov, Shashank Singhai, Adri Van Duin

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

In this study we have examined the combustion dynamics of 1,5-dinitrobiuret (DNB) and nitric acid using reactive molecular dynamics simulations. Simulations were performed using the ReaxFF force field with parameters that were fitted against quantum mechanical calculations on model compounds/clusters relevant for this particular chemical system. Several different compositions were investigated, at densities of 0.5 and 1.0 g/mL, to examine the reaction kinetics in a dense vapor and liquid phase of these mixtures. Our simulations show that at certain compositions of the mixture reaction kinetics result in a very sharp release of thermal energy, which we associate with spontaneous ignition or hypergolicity. Analysis of key reaction mechanisms responsible for this process is discussed.

Original languageEnglish (US)
Pages (from-to)9216-9223
Number of pages8
JournalJournal of Physical Chemistry A
Volume117
Issue number38
DOIs
StatePublished - Sep 26 2013

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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